def test_parity(self):
hamiltonian_cfg = OrderedDict([('name', 'hamiltonian'),
('transformation', 'full'),
('qubit_mapping', 'parity'),
('two_qubit_reduction', True),
('freeze_core', False),
('orbital_reduction', [])])
core = get_chemistry_operator_class('hamiltonian').init_params(
hamiltonian_cfg)
input_object = core.run(self.qmolecule)
self._validate_vars(core)
self._validate_info(core, actual_two_qubit_reduction=True)
self._validate_input_object(input_object, num_qubits=10)
def test_freeze_core_orb_reduction(self):
hamiltonian_cfg = OrderedDict([('name', 'hamiltonian'),
('transformation', 'full'),
('qubit_mapping', 'parity'),
('two_qubit_reduction', False),
('freeze_core', True),
('orbital_reduction', [-3, -2])])
core = get_chemistry_operator_class('hamiltonian').init_params(
hamiltonian_cfg)
input_object = core.run(self.qmolecule)
self._validate_vars(core, energy_shift=-7.7962196)
self._validate_info(core, num_particles=2, num_orbitals=6)
self._validate_input_object(input_object, num_qubits=6, num_paulis=118)
def test_freeze_core(self): # Should be in effect a no-op for H2
hamiltonian_cfg = OrderedDict([('name', 'hamiltonian'),
('transformation', 'full'),
('qubit_mapping', 'jordan_wigner'),
('two_qubit_reduction', False),
('freeze_core', True),
('orbital_reduction', [])])
core = get_chemistry_operator_class('hamiltonian').init_params(
hamiltonian_cfg)
input_object = core.run(self.qmolecule)
self._validate_vars(core)
self._validate_info(core)
self._validate_input_object(input_object)
def test_particle_hole(self):
hamiltonian_cfg = OrderedDict([('name', 'hamiltonian'),
('transformation', 'particle_hole'),
('qubit_mapping', 'jordan_wigner'),
('two_qubit_reduction', False),
('freeze_core', False),
('orbital_reduction', [])])
core = get_chemistry_operator_class('hamiltonian').init_params(
hamiltonian_cfg)
input_object = core.run(self.qmolecule)
self._validate_vars(core, ph_energy_shift=-1.83696799)
self._validate_info(core)
self._validate_input_object(input_object)
def test_jordan_wigner_2q(self):
hamiltonian_cfg = OrderedDict([('name', 'hamiltonian'),
('transformation', 'full'),
('qubit_mapping', 'jordan_wigner'),
('two_qubit_reduction', True),
('freeze_core', False),
('orbital_reduction', [])])
core = get_chemistry_operator_class('hamiltonian').init_params(
hamiltonian_cfg)
input_object = core.run(self.qmolecule)
self._validate_vars(core)
# Reported effective 2 qubit reduction should be false
self._validate_info(core, actual_two_qubit_reduction=False)
self._validate_input_object(input_object)
def test_orbital_reduction(
self
): # Remove virtual orbital just for test purposes (not sensible!)
hamiltonian_cfg = OrderedDict([('name', 'hamiltonian'),
('transformation', 'full'),
('qubit_mapping', 'jordan_wigner'),
('two_qubit_reduction', False),
('freeze_core', False),
('orbital_reduction', [-1])])
core = get_chemistry_operator_class('hamiltonian').init_params(
hamiltonian_cfg)
input_object = core.run(self.qmolecule)
self._validate_vars(core)
self._validate_info(core, num_orbitals=2)
self._validate_input_object(input_object, num_qubits=2, num_paulis=4)
def test_freeze_core_all_reduction_ph(self):
hamiltonian_cfg = OrderedDict([('name', 'hamiltonian'),
('transformation', 'particle_hole'),
('qubit_mapping', 'parity'),
('two_qubit_reduction', True),
('freeze_core', True),
('orbital_reduction', [-2, -1])])
core = get_chemistry_operator_class('hamiltonian').init_params(
hamiltonian_cfg)
input_object = core.run(self.qmolecule)
self._validate_vars(core,
energy_shift=-7.7962196,
ph_energy_shift=-1.05785247)
self._validate_info(core,
num_particles=2,
num_orbitals=6,
actual_two_qubit_reduction=True)
self._validate_input_object(input_object, num_qubits=4, num_paulis=52)
def _run_driver_from_parser(self, p, save_json_algo_file):
if p is None:
raise QiskitChemistryError("Missing parser")
# before merging defaults attempts to find a provider for the backend in case no
# provider was passed
if p.get_section_property(JSONSchema.BACKEND,
JSONSchema.PROVIDER) is None:
backend_name = p.get_section_property(JSONSchema.BACKEND,
JSONSchema.NAME)
if backend_name is not None:
p.set_section_property(JSONSchema.BACKEND, JSONSchema.PROVIDER,
get_provider_from_backend(backend_name))
p.validate_merge_defaults()
# logger.debug('ALgorithm Input Schema: {}'.format(json.dumps(p.to_JSON(), sort_keys=True, indent=4)))
experiment_name = "-- no &NAME section found --"
if JSONSchema.NAME in p.get_section_names():
name_sect = p.get_section(JSONSchema.NAME)
if 'data' in name_sect:
experiment_name = name_sect['data']
logger.info('Running chemistry problem from input file: {}'.format(
p.get_filename()))
logger.info('Experiment description: {}'.format(
experiment_name.rstrip()))
driver_name = p.get_section_property(InputParser.DRIVER,
JSONSchema.NAME)
if driver_name is None:
raise QiskitChemistryError(
'Property "{0}" missing in section "{1}"'.format(
JSONSchema.NAME, InputParser.DRIVER))
hdf5_file = p.get_section_property(InputParser.DRIVER,
QiskitChemistry.KEY_HDF5_OUTPUT)
section = p.get_section(driver_name)
if 'data' not in section:
raise QiskitChemistryError(
'Property "data" missing in section "{0}"'.format(driver_name))
if driver_name not in local_drivers():
raise QiskitChemistryError(
'Driver "{0}" missing in local drivers'.format(driver_name))
work_path = None
input_file = p.get_filename()
if input_file is not None:
work_path = os.path.dirname(os.path.realpath(input_file))
driver = get_driver_class(driver_name).init_from_input(section)
driver.work_path = work_path
molecule = driver.run()
if work_path is not None and hdf5_file is not None and not os.path.isabs(
hdf5_file):
hdf5_file = os.path.abspath(os.path.join(work_path, hdf5_file))
molecule.log()
if hdf5_file is not None:
molecule._origin_driver_name = driver_name
molecule._origin_driver_config = section['data']
molecule.save(hdf5_file)
text = "HDF5 file saved '{}'".format(hdf5_file)
logger.info(text)
if not save_json_algo_file:
logger.info('Run ended with hdf5 file saved.')
return QiskitChemistry._DRIVER_RUN_TO_HDF5, text
# Run the Hamiltonian to process the QMolecule and get an input for algorithms
cls = get_chemistry_operator_class(
p.get_section_property(InputParser.OPERATOR, JSONSchema.NAME))
self._core = cls.init_params(
p.get_section_properties(InputParser.OPERATOR))
input_object = self._core.run(molecule)
logger.debug('Core computed substitution variables {}'.format(
self._core.molecule_info))
result = p.process_substitutions(self._core.molecule_info)
logger.debug('Substitutions {}'.format(result))
params = {}
for section_name, section in p.get_sections().items():
if section_name == JSONSchema.NAME or \
section_name == InputParser.DRIVER or \
section_name == driver_name.lower() or \
section_name == InputParser.OPERATOR or \
'properties' not in section:
continue
params[section_name] = copy.deepcopy(section['properties'])
if JSONSchema.PROBLEM == section_name and \
InputParser.AUTO_SUBSTITUTIONS in params[section_name]:
del params[section_name][InputParser.AUTO_SUBSTITUTIONS]
return QiskitChemistry._DRIVER_RUN_TO_ALGO_INPUT, params, input_object
